[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C21H25N3O4 MolecularWeight: 383.4409

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)N(CCC#N)C(=O)COC(=O)C4=CC=[N+](C=C4)[O-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)N(CCC#N)C(=O)COC(=O)C4=CC=[N+](C=C4)[O-]

InChI

InChI=1S/C21H25N3O4/c22-4-1-5-24(21-11-15-8-16(12-21)10-17(9-15)13-21)19(25)14-28-20(26)18-2-6-23(27)7-3-18/h2-3,6-7,15-17H,1,5,8-14H2